Dear John,
I don't know if somebody already answered but I have some general input:
What I found really difficult to converge are magnetic systems with SOC
(i.e., full-relativistic calculations with unpaired spins).
A typical example I was interested in (even if I cannot provide an input
atm) are 2D transition-metal dichalcogenides with
adsorbed single-molecule magnets such as metal-phthalocyanines or
porphyrins. I guess the problem is also due to the size
of the systems but you could also try a heavy atom on top of a chalcogen
defect which reduces the system size.
Other system could be systems with 2 different stable charge states if
you use DFT+U but there I don't have an example.
Regards
Thomas
On 8/12/19 8:35 PM, John McFarland wrote:
Dear all,
I'm trying to find systems that are difficult to converge with SCF.
This includes systems where the energy will fluctuate with SCF
iterations, or systems that converge to a local minimum or excited
state. Any info on where I could find or produce such systems, or
even actual input files, would be most welcome.
Best regards,
John McFarland
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Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: [email protected]
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